1-[(3-methoxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 620847
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1c(ncs1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C21H27N3O3S/c1-15-19(28-14-23-15)7-4-10-22-21(26)17-8-9-20(25)24(13-17)12-16-5-3-6-18(11-16)27-2/h3,5-6,11,14,17H,4,7-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: NXGPSRUKYCPOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(3-methoxybenzyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.208594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8307917
• LogD (pH = 7.4): 1.8311238
• Log P: 1.8311281
• Molar Refractivity: 109.3428 cm^3
• Polarizability: 42.096146 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.86
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7